Structure Database (LMSD)

O O OH
Common Name
15d-PGA1
Systematic Name
9-oxo-10,12Z,14E-prostatrienoic acid
Synonyms
  • 15d-Prostaglandin A1
LM ID
LMFA03010171
Formula
C20H30O3
Exact Mass
Calculate m/z
318.219495
Sum Composition
FA 20:5;O
Status
Active
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Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Prostaglandins [FA0301]

String Representations

InChiKey (Click to copy)
LDOCIRJMPUHXRM-YUJGFSRTSA-N
InChi (Click to copy)
InChI=1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6,9,12,15-16,18H,2-5,7-8,10-11,13-14H2,1H3,(H,22,23)/b9-6+,17-12-/t18-/m1/s1
SMILES (Click to copy)
C(CCCCCC[C@@H]1/C(=C\C=C\CCCCC)/C=CC1=O)(=O)O

References

Other Databases

CHEBI ID
185661
PubChem CID
16061103
Cayman ID
10065

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 355.37
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.23
Molar Refractivity 94.34

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Created at
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Updated at
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